6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one

C15H21NO4S — CID 139597156

IUPAC6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(C1CCCS(=O)(=O)C1)CC2=O
InChIInChI=1S/C15H21NO4S/c1-2-4-14-16-15-12(17)7-11(8-13(15)20-14)10-5-3-6-21(18,19)9-10/h10-11H,2-9H2,1H3
InChIKeySSLMIMBQRXNQPD-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.20
Rot. Bonds3

About 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one

6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 139597156) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID139597156
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(C1CCCS(=O)(=O)C1)CC2=O
InChIInChI=1S/C15H21NO4S/c1-2-4-14-16-15-12(17)7-11(8-13(15)20-14)10-5-3-6-21(18,19)9-10/h10-11H,2-9H2,1H3
InChIKeySSLMIMBQRXNQPD-UHFFFAOYSA-N
XLogP2.20
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 139597156) is 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCCc1nc2c(o1)CC(C1CCCS(=O)(=O)C1)CC2=O.
What is the InChIKey of 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is SSLMIMBQRXNQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-4-14-16-15-12(17)7-11(8-13(15)20-14)10-5-3-6-21(18,19)9-10/h10-11H,2-9H2,1H3.
What are the key properties of 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 311.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 139597156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).